LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
units		real
atom_style	full

read_data	data.spce
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  4500 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  3000 bonds
  reading angles ...
  1500 angles
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

pair_style	python 12.0
pair_coeff	* * py_pot.LJCutSPCE OW HW

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 1.0
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  2 = max # of special neighbors

neighbor        2.0 bin

fix		1 all shake 0.0001 20 0 b 1 a 1
  0 = # of size 2 clusters
  0 = # of size 3 clusters
  0 = # of size 4 clusters
  1500 = # of frozen angles
fix		2 all nvt temp 300.0 300.0 100.0

# create only lj/cut table for the oxygen atoms from python
shell rm -f spce.table
WARNING: Shell command 'rm' failed with error 'No such file or directory' (src/input.cpp:1308)
WARNING: Shell command 'rm' failed with error 'No such file or directory' (src/input.cpp:1308)
pair_write      1 1 2000 rsq 0.1 12 spce.table OW-OW
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard

# switch to tabulated potential with long-range coulomb as overlay
pair_style      hybrid/overlay coul/long 12.0 table linear 2000
kspace_style	pppm 1.0e-6
pair_coeff      * * coul/long
pair_coeff      1 1 table spce.table OW-OW
WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:481)

thermo 10
run 100
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.279652
  grid = 40 40 40
  stencil order = 5
  estimated absolute RMS force accuracy = 0.000394674
  estimated relative force accuracy = 1.18855e-06
  using double precision FFTs
  3d grid and FFT values/proc = 103823 64000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 36.57 | 36.57 | 36.57 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -16690.019            0   -16690.019   -1268.9124 
      10    120.58553   -17767.489            0   -16689.521   -4063.8136 
      20    136.11736   -17882.538            0   -16665.724   -5124.6194 
      30    137.00764   -17872.302            0   -16647.529   -5337.1515 
      40    153.38867   -17999.256            0   -16628.046   -5213.5616 
      50    167.70342   -18103.046            0    -16603.87   -4460.6216 
      60    163.07134   -18034.842            0   -16577.074   -3284.9621 
      70    169.59286   -18064.622            0   -16548.556   -2606.3642 
      80    182.92892   -18153.485            0   -16518.202   -2385.4747 
      90     191.2793   -18195.343            0   -16485.411   -2235.3292 
     100    194.68587   -18192.446            0   -16452.061   -1948.3379 
Loop time of 7.00522 on 1 procs for 100 steps with 4500 atoms

Performance: 1.233 ns/day, 19.459 hours/ns, 14.275 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5664     | 5.5664     | 5.5664     |   0.0 | 79.46
Bond    | 0.00011444 | 0.00011444 | 0.00011444 |   0.0 |  0.00
Kspace  | 1.0814     | 1.0814     | 1.0814     |   0.0 | 15.44
Neigh   | 0.28011    | 0.28011    | 0.28011    |   0.0 |  4.00
Comm    | 0.020573   | 0.020573   | 0.020573   |   0.0 |  0.29
Output  | 0.00045538 | 0.00045538 | 0.00045538 |   0.0 |  0.01
Modify  | 0.052692   | 0.052692   | 0.052692   |   0.0 |  0.75
Other   |            | 0.003407   |            |       |  0.05

Nlocal:    4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21216 ave 21216 max 21216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.60177e+06 ave 2.60177e+06 max 2.60177e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2601768
Ave neighs/atom = 578.171
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0

shell rm spce.table

Total wall time: 0:00:07
